4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide

C25H34ClF3N4O — CID 155686779

IUPAC4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide
SMILESC=N/C(=N\Cc1cccc(C(F)F)c1F)C1=C(NCCl)CN(CC(C)C(CC)CCCC=O)C1
InChIInChI=1S/C25H34ClF3N4O/c1-4-18(8-5-6-11-34)17(2)13-33-14-21(22(15-33)32-16-26)25(30-3)31-12-19-9-7-10-20(23(19)27)24(28)29/h7,9-11,17-18,24,32H,3-6,8,12-16H2,1-2H3/b31-25-
InChIKeyJCUHRIQAAAHIMI-GDWJVWIDSA-N
MW499.02 g/mol
LogP5.75
Rot. Bonds14

About 4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide

4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide (PubChem CID 155686779) has the molecular formula C25H34ClF3N4O and a molecular weight of 499.02 g/mol. Its IUPAC name is 4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide.

Molecular Properties

Compound Name4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide
PubChem CID155686779
Molecular FormulaC25H34ClF3N4O
Molecular Weight499.02 g/mol
Exact Mass498.24
IUPAC Name4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide
SMILESC=N/C(=N\Cc1cccc(C(F)F)c1F)C1=C(NCCl)CN(CC(C)C(CC)CCCC=O)C1
InChIInChI=1S/C25H34ClF3N4O/c1-4-18(8-5-6-11-34)17(2)13-33-14-21(22(15-33)32-16-26)25(30-3)31-12-19-9-7-10-20(23(19)27)24(28)29/h7,9-11,17-18,24,32H,3-6,8,12-16H2,1-2H3/b31-25-
InChIKeyJCUHRIQAAAHIMI-GDWJVWIDSA-N
XLogP5.75
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.02
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide?
The IUPAC name of 4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide (CID 155686779) is 4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide.
What is the SMILES notation for 4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide?
The canonical SMILES for 4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide is C=N/C(=N\Cc1cccc(C(F)F)c1F)C1=C(NCCl)CN(CC(C)C(CC)CCCC=O)C1.
What is the InChIKey of 4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide?
The InChIKey is JCUHRIQAAAHIMI-GDWJVWIDSA-N. The full InChI is InChI=1S/C25H34ClF3N4O/c1-4-18(8-5-6-11-34)17(2)13-33-14-21(22(15-33)32-16-26)25(30-3)31-12-19-9-7-10-20(23(19)27)24(28)29/h7,9-11,17-18,24,32H,3-6,8,12-16H2,1-2H3/b31-25-.
What are the key properties of 4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide?
4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide has a molecular weight of 499.02 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide is sourced from PubChem (CID 155686779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).